AI 3-27326
Basic information
- CAS
19645-42-2- Standard SMILES
COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(SC(C)C)c1- InChIKey
KKHXDXQJMZXBTP-UHFFFAOYSA-N- Molecular formula
- C11H16NO5PS2
- Average molar mass
- 337.4 g/mol
- Monoisotopic mass
- 337.02075196
Names & identifiers
- Preferred name
- AI 3-27326
- IUPAC
- dimethoxy-(4-nitro-3-propan-2-ylsulfanylphenoxy)-sulfanylidene-λ5-phosphane
Names & synonyms
Bayer 69047BAY 69047ENT 27,326AI3-27326Phosphorothioic acid, O-(3-(isopropylthio)-4-nitrophenyl) O,O-dimethyl esterAI 3-27326DTXSID50173314O,O-Dimethyl O-(3-((1-methylethyl)thio)-4-nitrophenyl) phosphorothioatePhosphorothioic acid, O,O-dimethyl O-(3-((1-methylethyl)thio)-4-nitrophenyl) esterPhosphorothioic acid, O,O-dimethyl O-[3-[(1-methylethyl)thio]-4-nitrophenyl] esterRefChem:317837DTXCID8095805
Show more names
19645-42-2O,O-Dimethyl O-{4-nitro-3-[(propan-2-yl)sulfanyl]phenyl} phosphorothioate
Database identifiers
- CAS
19645-42-2- PubChem CID
- 88176
- DTXSID
DTXSID50173314- Nikkaji
- J14.994B
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 131 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 368
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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